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MMsINC code: MMs00235636

Type: Neutral
Formula: C₂₀H₂₃N₄S+

SMILES:

S=C(Nc1cc(ccc1)C)N1CCC(CC1)c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C20H22N4S/c1-14-5-4-6-16(13-14)21-20(25)24-11-9-15(10-12-24)19-22-17-7-2-3-8-18(17)23-19/h2-8,13,15H,9-12H2,1H3,(H,21,25)(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9631 kcal/mol

Physical Properties
Molecular Weight: 351.498 g/mol	logS: -5.73314	SlogP: 3.86682	Reactive groups: 0

Topological Properties
Globularity: 0.0684348	Sterimol/B1: 2.42007	Sterimol/B2: 4.20722	Sterimol/B3: 5.54807
Sterimol/B4: 6.84192	Sterimol/L: 19.5176

Surface and Volume Properties
Accessible surface: 637.88	Positive charged surface: 409.772	Negative charged surface: 228.108	Volume: 350.25
Hydrophobic surface: 514.369	Hydrophilic surface: 123.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00235637
ASINEX-ZINC01326972